X-ray Induced Fragmentation of Protonated Cystine

Geethanjali Gopakumar; Pamela H.W. Svensson; Oscar Grånäs; Barbara Brena; Lucas Schwob; Isaak Unger; Clara Magdalena Saak; Martin Timm; Christine Bülow; Markus Kubin; Vicente Zamudio-Bayer; J. Tobias Lau; Bernd von Issendorff; Abdul R. Abid; Andreas Lindblad; Emma Danielsson; Ebba Koerfer; Carl Caleman; Olle Björneholm; Rebecka Lindblad

doi:10.1021/acs.jpca.1c10158

X-ray Induced Fragmentation of Protonated Cystine

Geethanjali Gopakumar, Pamela H.W. Svensson, Oscar Grånäs, Barbara Brena, Lucas Schwob, Isaak Unger, Clara Magdalena Saak, Martin Timm, Christine Bülow, Markus Kubin, Vicente Zamudio-Bayer, J. Tobias Lau, Bernd von Issendorff, Abdul R. Abid, Andreas Lindblad, Emma Danielsson, Ebba Koerfer, Carl Caleman, Olle Björneholm, Rebecka Lindblad

Synchrotron Radiation Research

Research output: Contribution to journal › Article › peer-review

Abstract

We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur L-edge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments initially formed subsequently break into smaller fragments.

Original language	English
Pages (from-to)	1496-1503
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	126
Issue number	9
DOIs	https://doi.org/10.1021/acs.jpca.1c10158
Publication status	Published - 2022 Mar 10

Subject classification (UKÄ)

Atom and Molecular Physics and Optics

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Gopakumar, G., Svensson, P. H. W., Grånäs, O., Brena, B., Schwob, L., Unger, I., Saak, C. M., Timm, M., Bülow, C., Kubin, M., Zamudio-Bayer, V., Lau, J. T., von Issendorff, B., Abid, A. R., Lindblad, A., Danielsson, E., Koerfer, E., Caleman, C., Björneholm, O., & Lindblad, R. (2022). X-ray Induced Fragmentation of Protonated Cystine. Journal of Physical Chemistry A, 126(9), 1496-1503. https://doi.org/10.1021/acs.jpca.1c10158

@article{94eccb95d4f743909a8547a22d5c5a3e,

title = "X-ray Induced Fragmentation of Protonated Cystine",

abstract = "We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur L-edge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments initially formed subsequently break into smaller fragments.",

author = "Geethanjali Gopakumar and Svensson, {Pamela H.W.} and Oscar Gr{\aa}n{\"a}s and Barbara Brena and Lucas Schwob and Isaak Unger and Saak, {Clara Magdalena} and Martin Timm and Christine B{\"u}low and Markus Kubin and Vicente Zamudio-Bayer and Lau, {J. Tobias} and {von Issendorff}, Bernd and Abid, {Abdul R.} and Andreas Lindblad and Emma Danielsson and Ebba Koerfer and Carl Caleman and Olle Bj{\"o}rneholm and Rebecka Lindblad",

year = "2022",

month = mar,

day = "10",

doi = "10.1021/acs.jpca.1c10158",

language = "English",

volume = "126",

pages = "1496--1503",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "The American Chemical Society (ACS)",

number = "9",

}

Gopakumar, G, Svensson, PHW, Grånäs, O, Brena, B, Schwob, L, Unger, I, Saak, CM, Timm, M, Bülow, C, Kubin, M, Zamudio-Bayer, V, Lau, JT, von Issendorff, B, Abid, AR, Lindblad, A, Danielsson, E, Koerfer, E, Caleman, C, Björneholm, O & Lindblad, R 2022, 'X-ray Induced Fragmentation of Protonated Cystine', Journal of Physical Chemistry A, vol. 126, no. 9, pp. 1496-1503. https://doi.org/10.1021/acs.jpca.1c10158

TY - JOUR

T1 - X-ray Induced Fragmentation of Protonated Cystine

AU - Gopakumar, Geethanjali

AU - Svensson, Pamela H.W.

AU - Grånäs, Oscar

AU - Brena, Barbara

AU - Schwob, Lucas

AU - Unger, Isaak

AU - Saak, Clara Magdalena

AU - Timm, Martin

AU - Bülow, Christine

AU - Kubin, Markus

AU - Zamudio-Bayer, Vicente

AU - Lau, J. Tobias

AU - von Issendorff, Bernd

AU - Abid, Abdul R.

AU - Lindblad, Andreas

AU - Danielsson, Emma

AU - Koerfer, Ebba

AU - Caleman, Carl

AU - Björneholm, Olle

AU - Lindblad, Rebecka

PY - 2022/3/10

Y1 - 2022/3/10

N2 - We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur L-edge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments initially formed subsequently break into smaller fragments.

AB - We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur L-edge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments initially formed subsequently break into smaller fragments.

U2 - 10.1021/acs.jpca.1c10158

DO - 10.1021/acs.jpca.1c10158

M3 - Article

C2 - 35213156

AN - SCOPUS:85125773172

SN - 1089-5639

VL - 126

SP - 1496

EP - 1503

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 9

ER -

X-ray Induced Fragmentation of Protonated Cystine

Abstract

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